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Efficient polynomial analysis of magic-angle spinning sidebands and application to order parameter determination in anisotropic samples

Chemical shift tensors in [Formula: see text] C solid-state NMR provide valuable localized information on the chemical bonding environment in organic matter, and deviations from isotropic static-limit powder line shapes sensitively encode dynamic-averaging or orientation effects. Studies in [Formula...

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Autores principales: Hempel, Günter, Sotta, Paul, Long, Didier R., Saalwächter, Kay
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Copernicus GmbH 2021
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10539843/
https://www.ncbi.nlm.nih.gov/pubmed/37905222
http://dx.doi.org/10.5194/mr-2-589-2021
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author Hempel, Günter
Sotta, Paul
Long, Didier R.
Saalwächter, Kay
author_facet Hempel, Günter
Sotta, Paul
Long, Didier R.
Saalwächter, Kay
author_sort Hempel, Günter
collection PubMed
description Chemical shift tensors in [Formula: see text] C solid-state NMR provide valuable localized information on the chemical bonding environment in organic matter, and deviations from isotropic static-limit powder line shapes sensitively encode dynamic-averaging or orientation effects. Studies in [Formula: see text] C natural abundance require magic-angle spinning (MAS), where the analysis must thus focus on spinning sidebands. We propose an alternative fitting procedure for spinning sidebands based upon a polynomial expansion that is more efficient than the common numerical solution of the powder average. The approach plays out its advantages in the determination of CST (chemical-shift tensor) principal values from spinning-sideband intensities and order parameters in non-isotropic samples, which is here illustrated with the example of stretched glassy polycarbonate.
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spelling pubmed-105398432023-10-30 Efficient polynomial analysis of magic-angle spinning sidebands and application to order parameter determination in anisotropic samples Hempel, Günter Sotta, Paul Long, Didier R. Saalwächter, Kay Magn Reson (Gott) Research Article Chemical shift tensors in [Formula: see text] C solid-state NMR provide valuable localized information on the chemical bonding environment in organic matter, and deviations from isotropic static-limit powder line shapes sensitively encode dynamic-averaging or orientation effects. Studies in [Formula: see text] C natural abundance require magic-angle spinning (MAS), where the analysis must thus focus on spinning sidebands. We propose an alternative fitting procedure for spinning sidebands based upon a polynomial expansion that is more efficient than the common numerical solution of the powder average. The approach plays out its advantages in the determination of CST (chemical-shift tensor) principal values from spinning-sideband intensities and order parameters in non-isotropic samples, which is here illustrated with the example of stretched glassy polycarbonate. Copernicus GmbH 2021-08-04 /pmc/articles/PMC10539843/ /pubmed/37905222 http://dx.doi.org/10.5194/mr-2-589-2021 Text en Copyright: © 2021 Günter Hempel et al. https://creativecommons.org/licenses/by/4.0/This work is licensed under the Creative Commons Attribution 4.0 International License. To view a copy of this licence, visit https://creativecommons.org/licenses/by/4.0/
spellingShingle Research Article
Hempel, Günter
Sotta, Paul
Long, Didier R.
Saalwächter, Kay
Efficient polynomial analysis of magic-angle spinning sidebands and application to order parameter determination in anisotropic samples
title Efficient polynomial analysis of magic-angle spinning sidebands and application to order parameter determination in anisotropic samples
title_full Efficient polynomial analysis of magic-angle spinning sidebands and application to order parameter determination in anisotropic samples
title_fullStr Efficient polynomial analysis of magic-angle spinning sidebands and application to order parameter determination in anisotropic samples
title_full_unstemmed Efficient polynomial analysis of magic-angle spinning sidebands and application to order parameter determination in anisotropic samples
title_short Efficient polynomial analysis of magic-angle spinning sidebands and application to order parameter determination in anisotropic samples
title_sort efficient polynomial analysis of magic-angle spinning sidebands and application to order parameter determination in anisotropic samples
topic Research Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10539843/
https://www.ncbi.nlm.nih.gov/pubmed/37905222
http://dx.doi.org/10.5194/mr-2-589-2021
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